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Rb2Ba6P

Alexandria ALEX

Alex-ID: agm097969646 · Space group: P4/mmm (#123)

Basic Information

Formula
Rb2Ba6P
Alex-ID
agm097969646
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
565.26
ų
Cell a
6.5184
Å
Cell b
6.5125
Å
Cell c
13.3154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ba6P
Rb
2.00 · 22.2%
Ba
6.00 · 66.7%
P
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1103
eV/atom
Formation energy
-0.1665
eV/atom
Corrected total energy
-20.3804
eV
Raw total energy
-20.3804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Ba2P Rb Ba

Computed at

2025-04-07 05:22:18

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097969646).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm097969646
data_agm097969646
_cell_length_a     6.51844
_cell_length_b     6.51254
_cell_length_c     13.31535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       565.25820
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.00000 0.50000 0.74620 1.00000
  Rb2 Rb 0.00000 0.50000 0.25380 1.00000
  Ba1 Ba 0.50000 0.00000 0.76019 1.00000
  Ba2 Ba 0.50000 0.00000 0.23981 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Ba5 Ba 0.50000 0.50000 0.00000 1.00000
  Ba6 Ba 0.50000 0.50000 0.50000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
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